2-methoxyethyl (3S)-3'-acetyl-6'-amino-5-bromo-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

• ChemBase ID: 180947
• Molecular Formular: C19H19BrN2O6
• Molecular Mass: 451.26796
• Monoisotopic Mass: 450.04264834
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)C)C)N)C(=O)OCCOC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cc(Br)cc1)C(=O)C)C
• InChI: InChI=1S/C19H19BrN2O6/c1-9(23)14-10(2)28-16(21)15(17(24)27-7-6-26-3)19(14)12-8-11(20)4-5-13(12)22-18(19)25/h4-5,8H,6-7,21H2,1-3H3,(H,22,25)/t19-/m0/s1
• InChIKey: WQRVTIXIHKHZQV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl (3S)-3'-acetyl-6'-amino-5-bromo-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate
• IUPAC Traditional name: 2-methoxyethyl (3S)-3'-acetyl-6'-amino-5-bromo-2'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-5'-carboxylate

Database IDs

• PubChem SID: 164236857
• PubChem CID: 2062126

CALCULATED PROPERTIES

• Acid pKa: 12.73153
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3858119
• LogD (pH = 7.4): 1.3864601
• Log P: 1.3864703
• Molar Refractivity: 116.1359 cm^3
• Polarizability: 39.859127 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds